ThermEx

Purpose of the program 

ThermEx software package is the analog-free powerful tool for simulation of thermal explosion in solids and highly viscous liquids when convection and diffusion can be ignored. ThermEx works with formal kinetic models of chemical reactions.

The project-oriented User's interface visualizes structure of the project to be simulated, provides easy access to every project's component. It such a manner the interface guides you along all the steps of the problem solution.

The Package consists of two autonomous modules - TE-Standard and TE-Pro. The access to these modules is provided by the ThermEx suite shell which makes use of the package more convenient and vivid.

Handling  data

ThermEx is based on the project concept. A project unites all the data necessary for simulation – kinetic model, object description (geometry, size, boundary conditions), physical properties of a reacting substance and construction materials, type of simulation, parameters of numerical method.

Projects are stored in the internal database. Database consists of data volumes. Every data volume includes number of projects.

ThermEx provides direct access to the ForK data base which allows easy import of kinetic models  created by using ForK.

Type of kinetic models

ThermEx uses the formal kinetic models. They can be created by using of ForK and imported into a project or defined manually by the User.

Formal model based on conversion degree as state variable can represent a complex multi stage reaction including reversible reactions, pressure-dependent reactions, reactions having branched pathways.

TE-Standard

The module supports set of objects or predefined geometry. This module is intended for simulation of three classes of problems:

• One-dimensional problem: infinite cylinder, infinite slab, sphere; inert partitions and inert shell are available.
• Two-dimensional problem: partly or fully filled cylindrical barrel; inert shell and coaxial partitions are available. Simulation of reaction and estimate of pressure rise of gaseous products in the viod volume of a barrel. The possibility is foreseen to simulate shelled barrels with spherical, elliptical or conical lids.
• Three-dimensional problem: partly filled shelled rectangular box; stack of shelled boxes. Simulation of reaction and estimate of pressure rise of gaseous products in the box void volume (only for single box).

TE-Standard has three modes of simulation

• Runaway – simulation of thermal explosion development, estimate of induction period of an explosion
• Critical search - automated determination of critical temperature for the object of the defined geometry and size and induction period
• SADT - automated determination of the Self Accelerating Decomposition Temperature (SADT) in accordance with the United Nations Recommendations on Transport of Dangerous Goods

Boundary conditions

TE-Standard allows simulation of an object under boundary conditions of the first (temperature on the outer surface is defined), second (heat flux on the outer surface is defined, and third (heat exchange in accordance with Newtonian low) kind. Boundary conditions as tabular functions of time can be defined separately on every surface of the two- or three-dimensional object.

Results of simulation are presented in graphical form as evolutional curves (temperatures, pressure, conversions), in form of the Color Gradient view of temperature distribution during the simulation, in the 3-D plot for 2- and 3-dimensional objects, and as iso-lines for temperature and concentrations. 

TE-Pro

This unique module is designed for simulation of user-created objects of complex geometry. Two classes of objects can be created:

• User-defined set of infinite rods (rectangular, triangular,  round or elliptical); overlapping and mutual penetration are allowed; every rod may have its own unique properties including kinetics
• User-defined set of axially symmetric solid objects obtained by f rotation around the vertical axis; overlapping and mutual penetration are allowed; every part may have its own unique properties including kinetics.

TE-Pro utilizes original method of generating irregular spatial grid based on triangles or Voronoy cells. Numerical simulation is implemented by applying the method based on the concept of control volumes.

Results of simulation are presented in graphical form as evolutional curves (temperatures, conversions), and on the 3-D plot.

in the 3-D plot for 2- and 3-dimensional objects, and as iso-lines for temperature and concentrations. 

Installation

ThermEx 2x and higher is compatible with Windows 2000/XP/VISTA/7. 

ATTENTION! When installing ThermEx under Windows 7 the recommended path is C:\Users\[username]

Requirements:

CPU: Intel Pentium 1200 MHz and faster

Memory: 512 MB

Disk space: 50 MB

CD-ROM: present

OS: MS Windows 2000, XP, VISTA, 7